One of the challenges in the large-scale simulations required for many molecular systems (such as those of biological interested) is the recording, monitoring and visualization of...
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
The advent of general purpose graphics processing units (GPGPU's) brings about a whole new platform for running numerically intensive applications at high speeds. Their multi-...
Michela Taufer, Omar Padron, Philip Saponaro, Sand...
Abstract. Clusters of PCs are an attractive platform for parallel applications because of their cost effectiveness. We have implemented an interoperable runtime system called Conve...